6-cyclopentyl-N,1-dimethyl-N-(1,2-oxazol-5-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 674464
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c12c(nc(nc1N(Cc1oncc1)C)C1CCCC1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C1CCCC1)Cc1ccno1
• InChI: InChI=1S/C16H20N6O/c1-21(10-12-7-8-18-23-12)15-13-9-17-22(2)16(13)20-14(19-15)11-5-3-4-6-11/h7-9,11H,3-6,10H2,1-2H3
• InChIKey: QDLPOPRLLAJNGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-(1,2-oxazol-5-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-(1,2-oxazol-5-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-(5-isoxazolylmethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7358828
• LogD (pH = 7.4): 2.7949696
• Log P: 2.7957778
• 摩尔折射率: 99.8058 cm^3
• 极化性: 32.763054 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.41
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4